2358
J. Chem. Eng. Data 2010, 55, 2358–2361
DFT Calculation on 76 Polybromophenazines: Their Thermodynamic Function and Stability†. Ping Sun, Guo Y. Yang, Hong X. Liu, and Zun Y. Wang,* J. Chem. Eng. Data
2009, 54, 2404–2410. Molecular symmetry and vibrational scaling factors were not accounted for in the calculations. Tables 4a (pages 2406 to 2407) and 6a (page 2408) below result from a recalculation at the B3LYP/6-31G* level with a vibrational scaling factor of 0.96 and with the symmetry numbers given in the tables. Table 4a. Thermodynamic Parameters by B3LYP/6-31G* for PBPZsa ∆fHΘ
∆fGΘ
∆fGRΘ
J · mol · K-1
kJ · mol-1
kJ · mol-1
kJ · mol-1
SΘ molecule PZ MBPZ 1-MBPZ 2-MBPZ DBPZ 1,2-DBPZ 1,3-DBPZ 1,4-DBPZ 1,6-DBPZ 1,7-DBPZ 1,8-DBPZ 1,9-DBPZ 2,3-DBPZ 2,7-DBPZ 2,8-DBPZ tri-BPZ 1,2,3-tri-BPZ 1,2,4-tri-BPZ 1,2,6-tri-BPZ 1,2,7-tri-BPZ 1,2,8-tri-BPZ 1,2,9-tri-BPZ 1,3,6-tri-BPZ 1,3,7-tri-BPZ 1,3,8-tri-BPZ 1,3,9-tri-BPZ 1,4,6-tri-BPZ 1,4,7-tri-BPZ 2,3,6-tri-BPZ 2,3,7-tri-BPZ TBPZ 1,2,3,4-TBPZ 1,2,3,6-TBPZ 1,2,3,7-TBPZ 1,2,3,8-TBPZ 1,2,3,9-TBPZ 1,2,4,6-TBPZ 1,2,4,7-TBPZ 1,2,4,8-TBPZ 1,2,4,9-TBPZ 1,2,6,7-TBPZ 1,2,6,8-TBPZ 1,2,6,9-TBPZ 1,2,7,8-TBPZ 1,2,7,9-TBPZ 1,2,8,9-TBPZ 1,3,6,8-TBPZ 1,3,6,9-TBPZ 1,3,7,8-TBPZ 1,3,7,9-TBPZ 1,4,6,9-TBPZ 1,4,7,8-TBPZ 2,3,7,8-TBPZ
group
symmetry number
Cp,m/J · mol-1 · K-1
-1
constant
10-3T
105T-1
107T-2
NR
Nβ
No
Nm
Np
N1,9
517.843
39.320
-1.510
1.384
0
0
0
0
0
0
D2H
4
387.192
343.600
243.300
CS CS
1 1
439.638 440.776
373.789 368.370
417.248 411.490
5.758 0.000
529.798 529.701
32.554 32.350
-1.474 -1.469
1.339 1.331
1 0
0 1
0 0
0 0
0 0
0 0
CS CS C2V C2H CS CS C2V C2V C2H C2V
1 1 2 2 1 1 2 2 2 2
479.541 482.076 474.838 475.189 482.244 481.608 475.076 474.265 477.286 477.294
406.404 401.224 405.769 404.475 399.431 399.449 405.863 403.521 393.999 393.907
441.763 435.827 442.530 441.131 433.981 434.191 442.551 440.453 430.030 429.936
11.828 5.892 12.595 11.195 4.046 4.256 12.616 10.518 0.095 0.000
541.959 541.931 541.670 541.744 541.625 541.677 541.699 542.022 541.505 541.625
25.601 25.464 25.909 25.802 25.604 25.569 25.832 25.371 25.435 25.346
-1.437 -1.435 -1.439 -1.439 -1.433 -1.433 -1.438 -1.433 -1.428 -1.428
1.291 1.289 1.296 1.294 1.285 1.286 1.294 1.285 1.278 1.278
1 1 2 2 1 1 2 0 0 0
1 1 0 0 1 1 0 2 2 2
1 0 0 0 0 0 0 1 0 0
0 1 0 0 0 0 0 0 0 0
0 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 0 0
CS CS CS CS CS CS CS CS CS CS CS CS CS CS
1 1 1 1 1 1 1 1 1 1 1 1 1 1
518.665 520.577 520.557 520.690 521.724 520.322 522.414 523.117 523.808 522.715 521.594 523.042 521.251 522.431
445.132 440.435 437.631 432.461 432.621 438.891 432.863 427.318 427.517 433.913 438.518 432.254 435.283 429.799
472.622 467.355 464.556 459.347 459.200 465.885 459.232 453.482 453.474 460.195 465.134 458.436 462.002 456.165
19.148 13.881 11.082 5.873 5.726 12.411 5.758 0.008 0.000 6.721 11.660 4.962 8.528 2.691
554.844 554.254 553.929 553.877 553.904 553.908 553.848 553.808 553.761 553.837 553.600 553.524 554.027 553.831
18.276 18.761 18.840 18.645 18.609 18.882 18.767 18.536 18.552 18.771 19.189 18.964 18.573 18.462
-1.403 -1.405 -1.401 -1.397 -1.396 -1.402 -1.400 -1.395 -1.394 -1.399 -1.404 -1.398 -1.397 -1.392
1.246 1.252 1.246 1.238 1.238 1.246 1.245 1.237 1.236 1.244 1.251 1.242 1.239 1.230
1 2 2 1 1 2 2 1 1 2 3 2 1 0
2 1 1 2 2 1 1 2 2 1 0 1 2 3
2 1 1 1 1 1 0 0 0 0 0 0 1 1
1 1 0 0 0 0 1 1 1 1 0 0 0 0
0 1 0 0 0 0 0 0 0 0 1 1 0 0
0 0 0 0 0 1 0 0 0 1 1 0 0 0
C2V CS CS CS CS CS CS CS CS C2H CS CS CS CS C2V C2H CS CS C2V D2H C2V D2H
2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 4 2 4
551.384 559.761 560.610 560.920 560.058 561.480 562.267 562.095 561.300 553.476 562.685 561.593 560.823 562.857 554.882 559.074 563.660 563.660 559.112 551.154 555.874 549.451
488.264 477.140 471.574 471.834 478.067 473.341 467.284 467.200 473.504 471.104 466.412 471.894 468.586 467.355 472.141 461.870 463.908 463.908 462.498 472.782 468.626 465.643
509.795 496.174 490.353 490.521 497.011 491.863 485.572 485.538 492.078 492.010 484.574 490.379 487.302 485.464 492.629 481.109 481.778 481.778 481.723 494.381 488.817 487.749
28.686 15.065 9.244 9.412 15.903 10.754 4.463 4.429 10.969 10.901 3.466 9.271 6.194 4.356 11.521 0.000 0.670 0.670 0.614 13.272 7.708 6.640
567.852 566.854 566.792 566.827 566.919 566.124 566.028 566.084 566.235 566.187 566.159 565.837 566.268 566.034 566.112 566.000 565.886 566.198 566.108 565.631 565.991 566.258
11.138 11.509 11.297 11.264 11.476 12.107 11.904 11.859 12.048 11.882 11.742 12.226 11.617 11.826 11.914 11.733 12.074 11.518 11.657 12.530 11.937 11.449
-1.374 -1.367 -1.362 -1.362 -1.368 -1.369 -1.364 -1.364 -1.370 -1.366 -1.363 -1.367 -1.361 -1.362 -1.365 -1.361 -1.366 -1.359 -1.361 -1.371 -1.364 -1.357
1.211 1.201 1.194 1.194 1.202 1.208 1.199 1.199 1.208 1.199 1.197 1.204 1.191 1.196 1.198 1.196 1.203 1.189 1.195 1.210 1.197 1.185
2 2 1 1 2 3 2 2 3 2 2 3 1 2 2 2 3 1 2 4 2 0
2 2 3 3 2 1 2 2 1 2 2 1 3 2 2 2 1 3 2 0 2 4
3 2 2 2 2 1 1 1 1 2 1 1 2 1 2 0 0 1 0 0 1 2
2 1 1 1 1 1 1 1 1 0 1 0 0 1 0 2 1 1 2 0 0 0
1 0 0 0 0 1 1 1 1 0 0 1 0 0 0 0 1 0 0 2 1 0
0 0 0 0 1 1 0 0 1 0 0 1 0 1 1 0 1 0 1 2 0 0
Journal of Chemical & Engineering Data, Vol. 55, No. 6, 2010 2359 Table 4a. Continued SΘ molecule penta-BPZ 1,2,3,4,6-penta-BPZ 1,2,3,4,7-penta-BPZ 1,2,3,6,7-penta-BPZ 1,2,3,6,8-penta-BPZ 1,2,3,6,9-penta-BPZ 1,2,3,7,8-penta-BPZ 1,2,3,7,9-penta-BPZ 1,2,3,8,9-penta-BPZ 1,2,4,6,7-penta-BPZ 1,2,4,6,8-penta-BPZ 1,2,4,6,9-penta-BPZ 1,2,4,7,8-penta-BPZ 1,2,4,7,9-penta-BPZ 1,2,4,8,9-penta-BPZ hexa-BPZ 1,2,3,4,6,7-hexa-BPZ 1,2,3,4,6,8-hexa-BPZ 1,2,3,4,6,9-hexa-BPZ 1,2,3,4,7,8-hexa-BPZ 1,2,3,6,7,8-hexa-BPZ 1,2,3,6,7,9-hexa-BPZ 1,2,3,6,8,9-hexa-BPZ 1,2,3,7,8,9-hexa-BPZ 1,2,4,6,7,9-hexa-BPZ 1,2,4,6,8,9-hexa-BPZ hepta-BPZ 1,2,3,4,6,7,8-hepta-BPZ 1,2,3,4,6,7,9-hepta-BPZ OBPZ 1,2,3,4,6,7,8,9-OBPZ
group
∆fHΘ
∆fGΘ
Cp,m/J · mol-1 · K-1
∆fGRΘ
symmetry J · mol-1 number · K-1 kJ · mol-1 kJ · mol-1 kJ · mol-1 constant
10-3T
105T-1 107T-2 NR Nβ No Nm Np N1,9
CS CS CS CS CS CS CS CS CS CS CS CS CS CS
1 1 1 1 1 1 1 1 1 1 1 1 1 1
597.906 599.433 598.898 601.513 601.061 600.069 601.609 599.500 601.960 603.630 603.329 601.312 603.073 600.889
521.460 515.366 510.624 506.059 511.612 508.172 506.936 511.627 507.130 502.501 507.988 503.832 502.525 507.051
532.916 526.368 521.787 516.438 522.125 518.985 517.289 522.608 517.378 512.251 517.827 514.272 512.442 517.617
20.665 14.117 9.536 4.188 9.875 6.734 5.038 10.358 5.128 0.000 5.577 2.022 0.192 5.367
579.948 579.938 579.229 579.093 578.967 579.365 579.178 579.138 578.446 578.410 578.260 578.620 578.320 578.478
4.330 4.061 4.473 4.419 4.762 4.187 4.363 4.530 5.082 4.964 5.335 4.766 5.045 5.067
-1.339 -1.334 -1.332 -1.329 -1.334 -1.328 -1.329 -1.331 -1.333 -1.330 -1.336 -1.329 -1.331 -1.333
1.167 1.158 1.155 1.153 1.160 1.148 1.153 1.154 1.160 1.158 1.166 1.153 1.159 1.160
3 2 2 2 3 1 2 2 3 3 4 2 3 3
2 3 3 3 2 4 3 3 2 2 1 3 2 2
3 3 3 2 2 3 2 3 2 1 1 2 1 2
2 2 1 2 1 1 2 1 1 2 1 1 2 1
1 1 0 0 1 0 0 0 1 1 2 1 1 1
1 0 0 0 1 0 1 1 1 1 2 0 1 1
CS CS C2V C2V C2H CS CS C2V C2H C2V
1 1 2 2 2 1 1 2 2 2
637.399 639.838 633.441 632.374 632.537 640.144 639.763 632.575 634.412 636.349
555.301 550.809 556.070 552.074 550.612 546.968 546.886 551.082 543.216 543.205
558.781 553.561 560.729 557.051 555.541 549.628 549.660 555.998 547.586 546.998
11.783 6.564 13.731 10.053 8.543 2.631 2.662 9.000 0.588 0.000
592.315 592.277 591.979 592.349 592.248 591.589 591.553 592.182 590.756 590.745
-2.707 -2.821 -2.331 -2.938 -2.909 -2.365 -2.347 -2.871 -1.664 -1.686
-1.303 -1.301 -1.306 -1.299 -1.298 -1.300 -1.300 -1.298 -1.303 -1.301
1.120 1.118 1.125 1.112 1.111 1.117 1.117 1.111 1.124 1.123
3 3 4 2 2 3 3 2 4 4
3 3 2 4 4 3 3 4 2 2
4 3 3 4 4 3 3 4 2 2
2 3 2 2 2 2 2 2 2 2
1 1 2 1 0 1 1 0 2 2
1 1 2 0 0 1 1 1 2 2
CS CS
1 1
677.904 679.754
595.268 591.684
590.467 586.331
4.135 0.000
605.334 -10.099 -1.269 604.560 -9.469 -1.271
1.075 1.081
3 4
4 3
5 4
3 3
1 2
1 2
D2H
4
704.075
639.653
630.845
0.268
618.328 -17.207 -1.241
1.04
4
4
6
4
2
2
a Θ S is standard entropy; ∆fHΘ is the standard enthalpy of formation of the compound; ∆fGΘ is the standard Gibbs energy of formation of the Θ compound; and ∆fGRΘ is the relative magnitude of the standard Gibbs energy of formation; Cp,m is molar heat capacity at constant pressure. N is the number of Br atom substitutions, and the subscript PBS indicates the positions.
Table 6a. Molar Heat Capacity at Constant Pressure for (200 to 1000) K Cp,m/J · mol-1 · K-1 T/K PZ MBPZ 1-MBPZ 2-MBPZ DBPZ 1,2-DBPZ 1,3-DBPZ 1,4-DBPZ 1,6-DBPZ 1,7-DBPZ 1,8-DBPZ 1,9-DBPZ 2,3-DBPZ 2,7-DBPZ 2,8-DBPZ tri-BPZ 1,2,3-tri-BPZ 1,2,4-tri-BPZ 1,2,6-tri-BPZ 1,2,7-tri-BPZ 1,2,8-tri-BPZ 1,2,9-tri-BPZ 1,3,6-tri-BPZ 1,3,7-tri-BPZ 1,3,8-tri-BPZ 1,3,9-tri-BPZ 1,4,6-tri-BPZ 1,4,7-tri-BPZ 2,3,6-tri-BPZ 2,3,7-tri-BPZ
200
300
400
500
600
700
800
900
1000
116.64
181.55
241.24
290.03
328.43
358.72
383.00
402.79
419.13
133.78 134.31
198.32 199.03
256.62 257.29
303.96 304.51
341.02 341.47
370.11 370.45
393.28 393.55
412.05 412.26
427.47 427.63
151.15 151.76 150.94 150.88 151.49 151.39 150.89 151.29 151.98 151.92
215.42 215.88 214.97 215.04 215.85 215.77 215.05 215.83 216.50 216.48
272.35 272.71 271.85 271.95 272.71 272.65 271.96 272.78 273.32 273.32
318.19 318.47 317.75 317.84 318.48 318.43 317.85 318.58 318.98 318.99
353.89 354.09 353.51 353.59 354.10 354.06 353.59 354.20 354.50 354.51
381.72 381.87 381.40 381.46 381.87 381.83 381.47 381.97 382.18 382.19
403.75 403.85 403.48 403.53 403.85 403.82 403.53 403.94 404.09 404.09
421.48 421.55 421.25 421.29 421.54 421.51 421.29 421.63 421.73 421.73
435.96 436.00 435.77 435.79 436.00 435.97 435.80 436.08 436.14 436.14
168.55 168.56 168.23 168.60 168.75 168.17 168.73 169.14 169.30 168.75 168.04 168.60 168.49 169.00
232.51 232.10 232.15 232.74 232.87 232.09 232.49 233.14 233.27 232.53 231.69 232.46 232.68 233.39
288.12 287.59 287.70 288.27 288.38 287.65 287.95 288.58 288.69 287.99 287.19 287.92 288.25 288.91
332.51 332.00 332.10 332.59 332.68 332.06 332.28 332.82 332.90 332.32 331.64 332.25 332.58 333.14
366.84 366.39 366.47 366.86 366.94 366.44 366.60 367.03 367.10 366.63 366.08 366.57 366.87 367.31
393.43 393.04 393.10 393.41 393.47 393.08 393.18 393.52 393.58 393.21 392.77 393.16 393.42 393.77
414.32 413.98 414.02 414.26 414.32 414.00 414.07 414.33 414.38 414.09 413.74 414.05 414.27 414.56
431.00 430.71 430.74 430.93 430.97 430.73 430.76 430.97 431.01 430.79 430.51 430.75 430.94 431.17
444.54 444.29 444.30 444.45 444.49 444.30 444.31 444.47 444.51 444.33 444.11 444.30 444.47 444.65
2360
Journal of Chemical & Engineering Data, Vol. 55, No. 6, 2010
Table 6a. Continued Cp,m/J · mol-1 · K-1 T/K TBPZ 1,2,3,4-TBPZ 1,2,3,6-TBPZ 1,2,3,7-TBPZ 1,2,3,8-TBPZ 1,2,3,9-TBPZ 1,2,4,6-TBPZ 1,2,4,7-TBPZ 1,2,4,8-TBPZ 1,2,4,9-TBPZ 1,2,6,7-TBPZ 1,2,6,8-TBPZ 1,2,6,9-TBPZ 1,2,7,8-TBPZ 1,2,7,9-TBPZ 1,2,8,9-TBPZ 1,3,6,8-TBPZ 1,3,6,9-TBPZ 1,3,7,8-TBPZ 1,3,7,9-TBPZ 1,4,6,9-TBPZ 1,4,7,8-TBPZ 2,3,7,8-TBPZ penta-BPZ 1,2,3,4,6-penta-BPZ 1,2,3,4,7-penta-BPZ 1,2,3,6,7-penta-BPZ 1,2,3,6,8-penta-BPZ 1,2,3,6,9-penta-BPZ 1,2,3,7,8-penta-BPZ 1,2,3,7,9-penta-BPZ 1,2,3,8,9-penta-BPZ 1,2,4,6,7-penta-BPZ 1,2,4,6,8-penta-BPZ 1,2,4,6,9-penta-BPZ 1,2,4,7,8-penta-BPZ 1,2,4,7,9-penta-BPZ 1,2,4,8,9-penta-BPZ hexa-BPZ 1,2,3,4,6,7-hexa-BPZ 1,2,3,4,6,8-hexa-BPZ 1,2,3,4,6,9-hexa-BPZ 1,2,3,4,7,8-hexa-BPZ 1,2,3,6,7,8-hexa-BPZ 1,2,3,6,7,9-hexa-BPZ 1,2,3,6,8,9-hexa-BPZ 1,2,3,7,8,9-hexa-BPZ 1,2,4,6,7,9-hexa-BPZ 1,2,4,6,8,9-hexa-BPZ hepta-BPZ 1,2,3,4,6,7,8-hepta-BPZ 1,2,3,4,6,7,9-hepta-BPZ OBPZ 1,2,3,4,6,7,8,9-OBPZ
200
300
400
500
600
700
800
900
1000
185.62 185.60 186.05 186.11 185.63 185.55 186.05 186.04 185.55 185.36 186.08 185.33 185.70 186.05 185.50 186.56 185.83 186.34 186.56 185.11 185.48 185.81
248.97 249.21 249.87 249.92 249.24 248.72 249.45 249.46 248.73 249.03 249.59 248.72 249.65 249.58 249.17 249.93 249.09 250.14 249.96 248.22 249.19 250.05
303.26 303.45 304.09 304.13 303.48 302.84 303.53 303.55 302.86 303.25 303.70 302.87 303.88 303.68 303.37 303.94 303.16 304.26 303.99 302.33 303.38 304.31
346.30 346.41 346.94 346.98 346.44 345.82 346.4 346.43 345.84 346.20 346.55 345.85 346.75 346.53 346.30 346.73 346.07 347.04 346.77 345.36 346.3 347.13
379.37 379.42 379.85 379.88 379.45 378.9 379.37 379.39 378.93 379.23 379.49 378.92 379.68 379.48 379.31 379.62 379.09 379.90 379.66 378.52 379.3 379.99
404.80 404.80 405.14 405.16 404.83 404.36 404.73 404.74 404.38 404.62 404.83 404.37 404.99 404.82 404.69 404.91 404.49 405.16 404.95 404.04 404.68 405.24
424.62 424.59 424.85 424.87 424.61 424.2 424.5 424.51 424.23 424.42 424.57 424.21 424.72 424.56 424.48 424.63 424.30 424.84 424.66 423.94 424.46 424.92
440.32 440.26 440.47 440.49 440.29 439.94 440.17 440.18 439.96 440.12 440.23 439.94 440.36 440.22 440.17 440.26 440.00 440.44 440.29 439.72 440.14 440.52
452.96 452.89 453.05 453.06 452.91 452.61 452.79 452.80 452.63 452.75 452.83 452.61 452.95 452.83 452.80 452.85 452.64 453.01 452.87 452.42 452.77 453.08
202.66 203.20 202.74 203.39 202.74 203.06 203.35 202.84 202.93 203.43 202.75 203.01 203.33 202.79
265.65 266.41 266.13 266.62 265.84 266.71 266.61 266.22 265.85 266.25 265.40 266.28 266.13 265.75
318.58 319.31 319.04 319.42 318.69 319.64 319.44 319.12 318.61 318.93 318.12 319.09 318.81 318.53
360.19 360.80 360.55 360.84 360.22 361.07 360.86 360.62 360.11 360.36 359.67 360.54 360.25 360.05
391.95 392.44 392.22 392.43 391.94 392.65 392.45 392.27 391.82 392.00 391.44 392.18 391.91 391.77
416.17 416.57 416.37 416.53 416.13 416.72 416.54 416.41 416.02 416.16 415.71 416.31 416.08 415.98
434.89 435.20 435.02 435.14 434.83 435.31 435.15 435.06 434.73 434.82 434.47 434.96 434.76 434.69
449.59 449.83 449.67 449.75 449.51 449.90 449.77 449.71 449.42 449.48 449.20 449.60 449.43 449.39
461.31 461.50 461.36 461.42 461.23 461.55 461.43 461.40 461.15 461.19 460.96 461.29 461.14 461.12
219.88 220.44 219.74 220.10 220.15 220.12 220.06 220.09 219.88 220.11
282.64 283.07 282.20 283.17 283.22 282.78 282.73 283.19 282.10 282.31
334.24 334.57 333.74 334.80 334.83 334.28 334.23 334.81 333.49 333.67
374.38 374.64 373.93 374.87 374.89 374.36 374.31 374.87 373.62 373.77
404.79 404.98 404.40 405.19 405.20 404.73 404.69 405.18 404.08 404.20
427.78 427.92 427.46 428.10 428.10 427.70 427.67 428.09 427.15 427.25
445.36 445.46 445.10 445.62 445.62 445.27 445.24 445.60 444.80 444.89
459.02 459.09 458.81 459.23 459.22 458.93 458.90 459.21 458.53 458.61
469.81 469.85 469.63 469.98 469.97 469.72 469.69 469.96 469.38 469.44
237.33 237.33
299.79 299.34
350.08 349.50
388.77 388.21
417.81 417.31
439.55 439.12
455.98 455.62
468.60 468.29
478.44 478.18
254.38
316.20
365.18
402.52
430.30
450.89
466.27
477.90
486.85
As a result of the recalculation, eqs 10 through 12 should be replaced by the following:
SΘ /J·mol-1·K-1 ) 395.80 + 41.40NR + 42.67Nβ - 3.25No
R2 ) 1.000, SD ) 3.51
(10)
∆fHΘ /kJ·mol-1 ) 342.54 + 30.38NR + 26.03Nβ + 1.21N1,9 + 8.99No + 2.82Nm + 1.58Np R2 ) 0.9995, SD ) 1.29
(11)
Journal of Chemical & Engineering Data, Vol. 55, No. 6, 2010 2361
∆fGθ /kJ·mol-1 ) 358.03 + 37.18NR + 30.31Nβ 4.50N1,9 + 3.53No - 3.68Nm - 3.42Np R2 ) 0.9110, SD ) 16.32
(12)
JE100012Y 10.1021/je100012y Published on Web 02/16/2010
Thermophysical Properties of N-Octyl-3-methylpyridinium Tetrafluoroborate. Isabel Bandre´s, Beatriz Giner, He´ctor Artigas, Carlos Lafuente, and Fe´lix M. Royo,* J. Chem. Eng.
Data 2009, 54, 236–240. In the ninth column of Table 1 of the original paper (J. Chem. Eng. Data 2009, 54, 236-240), the isobaric heat capacity values of n-octyl-3-methylpyridinium tetrafluoroborate are reported. Because of a calculation error, these data are wrong. The correct data are shown below.
Table 1 T
CP,m
K
J · mol-1 · K-1
278.15 280.65 283.15 285.65 288.15 290.65 293.15 295.65 298.15 300.65 303.15 305.65 308.15 310.65 313.15 315.65 318.15 320.65 323.15 325.65 328.15
573 575 577 579 580 582 584 587 589 591 594 595 598 600 602 604 606 608 610 612 614
The correlation equation of these isobaric heat capacity data and the corresponding standard deviation are:
Cp,m /J · mol-1 · K-1 ) 0.8298(T/K) + 342 s ) 1 J · mol-1 · K-1 The authors apologize for this mistake. JE100013Q 10.1021/je100013q Published on Web 01/15/2010
